element(s): ['Ge'] AFLOW prototype label: A_cI16_206_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0346', '0.10153438'] model name: Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge'] representative atom coordinates = [[0.10153438 0.10153438 0.10153438]] spacegroup = 206 cell = [[7.0346, 0, 0], [0, 7.0346, 0], [0, 0, 7.0346]] ========================================= Step Time Energy fmax BFGS: 0 15:51:22 -57.158635 0.571793 BFGS: 1 15:51:22 -57.231904 0.430755 BFGS: 2 15:51:22 -57.329355 0.255207 BFGS: 3 15:51:22 -57.334629 0.267811 BFGS: 4 15:51:22 -57.342281 0.263792 BFGS: 5 15:51:22 -57.365655 0.212511 BFGS: 6 15:51:22 -57.385251 0.143748 BFGS: 7 15:51:22 -57.399308 0.089339 BFGS: 8 15:51:22 -57.402366 0.021405 BFGS: 9 15:51:22 -57.402580 0.001886 BFGS: 10 15:51:22 -57.402584 0.000139 BFGS: 11 15:51:22 -57.402584 0.000004 BFGS: 12 15:51:22 -57.402584 0.000000 BFGS: 13 15:51:22 -57.402584 0.000000 Minimization converged after 13 steps. Maximum force component: 9.996555074786738e-11 eV/Angstrom Maximum stress component: 1.0201603031194183e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[0.09955833 0.09955833 0.09955833] [0.40044167 0.90044167 0.59955833] [0.90044167 0.59955833 0.40044167] [0.59955833 0.40044167 0.90044167] [0.59955833 0.59955833 0.59955833] [0.90044167 0.40044167 0.09955833] [0.40044167 0.09955833 0.90044167] [0.09955833 0.90044167 0.40044167] [0.90044167 0.90044167 0.90044167] [0.59955833 0.09955833 0.40044167] [0.09955833 0.40044167 0.59955833] [0.40044167 0.59955833 0.09955833] [0.40044167 0.40044167 0.40044167] [0.09955833 0.59955833 0.90044167] [0.59955833 0.90044167 0.09955833] [0.90044167 0.09955833 0.59955833]] cellpar = Cell([[6.94997489568413, 1.0211557421170114e-36, 1.4314066242182565e-68], [2.470052148017717e-37, 6.94997489568413, 7.500859781431047e-50], [5.823029210329026e-85, -9.742137945783501e-32, 6.94997489568413]]) forces = [[ 9.99655507e-11 9.99655507e-11 9.99655507e-11] [-9.99655507e-11 -9.99655507e-11 9.99655507e-11] [-9.99655507e-11 9.99655507e-11 -9.99655507e-11] [ 9.99655507e-11 -9.99655507e-11 -9.99655507e-11] [ 9.99655507e-11 9.99655507e-11 9.99655507e-11] [-9.99655507e-11 -9.99655507e-11 9.99655507e-11] [-9.99655507e-11 9.99655507e-11 -9.99655507e-11] [ 9.99655507e-11 -9.99655507e-11 -9.99655507e-11] [-9.99655507e-11 -9.99655507e-11 -9.99655507e-11] [ 9.99655507e-11 9.99655507e-11 -9.99655507e-11] [ 9.99655507e-11 -9.99655507e-11 9.99655507e-11] [-9.99655507e-11 9.99655507e-11 9.99655507e-11] [-9.99655507e-11 -9.99655507e-11 -9.99655507e-11] [ 9.99655507e-11 9.99655507e-11 -9.99655507e-11] [ 9.99655507e-11 -9.99655507e-11 9.99655507e-11] [-9.99655507e-11 9.99655507e-11 9.99655507e-11]] stress = [ 1.02016030e-11 1.02016030e-11 1.02016030e-11 -3.24547154e-59 1.60058845e-96 1.35757557e-64] energy per atom = -3.5876614949615124 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0